(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide

C51H54F4N6O3 — CID 69090097

IUPAC(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide
SMILESCNC(=O)C(NC(CCc1ccc(C)nc1)c1ccc(F)c(C)c1)(c1ccccc1)[C@@](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(C)c(OC)c1)(C(=O)NC)c1ccccc1
InChIInChI=1S/C51H54F4N6O3/c1-33-17-23-39(30-45(33)64-6)44(27-21-37-22-28-46(59-32-37)51(53,54)55)61-50(48(63)57-5,41-15-11-8-12-16-41)49(47(62)56-4,40-13-9-7-10-14-40)60-43(38-24-25-42(52)34(2)29-38)26-20-36-19-18-35(3)58-31-36/h7-19,22-25,28-32,43-44,60-61H,20-21,26-27H2,1-6H3,(H,56,62)(H,57,63)/t43?,44-,49?,50+/m1/s1
InChIKeyXBCWCZDPQAQYKJ-IXJLZQTDSA-N
MW875.02 g/mol
LogP9.08
Rot. Bonds18

About (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide

(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide (PubChem CID 69090097) has the molecular formula C51H54F4N6O3 and a molecular weight of 875.02 g/mol. Its IUPAC name is (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide.

Molecular Properties

Compound Name(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide
PubChem CID69090097
Molecular FormulaC51H54F4N6O3
Molecular Weight875.02 g/mol
Exact Mass874.42
IUPAC Name(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide
SMILESCNC(=O)C(NC(CCc1ccc(C)nc1)c1ccc(F)c(C)c1)(c1ccccc1)[C@@](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(C)c(OC)c1)(C(=O)NC)c1ccccc1
InChIInChI=1S/C51H54F4N6O3/c1-33-17-23-39(30-45(33)64-6)44(27-21-37-22-28-46(59-32-37)51(53,54)55)61-50(48(63)57-5,41-15-11-8-12-16-41)49(47(62)56-4,40-13-9-7-10-14-40)60-43(38-24-25-42(52)34(2)29-38)26-20-36-19-18-35(3)58-31-36/h7-19,22-25,28-32,43-44,60-61H,20-21,26-27H2,1-6H3,(H,56,62)(H,57,63)/t43?,44-,49?,50+/m1/s1
InChIKeyXBCWCZDPQAQYKJ-IXJLZQTDSA-N
XLogP9.08
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.02
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide?
The IUPAC name of (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide (CID 69090097) is (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide.
What is the SMILES notation for (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide?
The canonical SMILES for (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide is CNC(=O)C(NC(CCc1ccc(C)nc1)c1ccc(F)c(C)c1)(c1ccccc1)[C@@](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(C)c(OC)c1)(C(=O)NC)c1ccccc1.
What is the InChIKey of (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide?
The InChIKey is XBCWCZDPQAQYKJ-IXJLZQTDSA-N. The full InChI is InChI=1S/C51H54F4N6O3/c1-33-17-23-39(30-45(33)64-6)44(27-21-37-22-28-46(59-32-37)51(53,54)55)61-50(48(63)57-5,41-15-11-8-12-16-41)49(47(62)56-4,40-13-9-7-10-14-40)60-43(38-24-25-42(52)34(2)29-38)26-20-36-19-18-35(3)58-31-36/h7-19,22-25,28-32,43-44,60-61H,20-21,26-27H2,1-6H3,(H,56,62)(H,57,63)/t43?,44-,49?,50+/m1/s1.
What are the key properties of (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide?
(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide has a molecular weight of 875.02 g/mol, XLogP of 9.08, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide is sourced from PubChem (CID 69090097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).